3-[1-(cyclopropanesulfonyl)piperidin-3-yl]-1-[2-(dimethylamino)ethyl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 434565
• 分子式: C16H29N5O3S
• 平均质量: 371.49816
• 单一同位素质量: 371.19911081
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(S(=O)(=O)C2CC2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C16H29N5O3S/c1-4-20-15(17-21(16(20)22)11-10-18(2)3)13-6-5-9-19(12-13)25(23,24)14-7-8-14/h13-14H,4-12H2,1-3H3
• InChIKey: DZLXTJIVCNSEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropanesulfonyl)piperidin-3-yl]-1-[2-(dimethylamino)ethyl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(cyclopropanesulfonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one
• 别名: 5-[1-(cyclopropylsulfonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1107345
• LogD (pH = 7.4): -0.34242043
• Log P: 0.3973556
• 摩尔折射率: 96.63 cm^3
• 极化性: 37.98956 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.82
• LOG S: -2.52
• 极化表面积: 80.44 Å^2
• 可自由旋转的化学键: 6